3-tert-butyl-6-methyl-1,4-dihydropyrimidin-2-one

C9H16N2O — CID 174182404

IUPAC3-tert-butyl-6-methyl-1,4-dihydropyrimidin-2-one
SMILESCC1=CCN(C(C)(C)C)C(=O)N1
InChIInChI=1S/C9H16N2O/c1-7-5-6-11(8(12)10-7)9(2,3)4/h5H,6H2,1-4H3,(H,10,12)
InChIKeyHEOJAXUXKIQIAI-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.71
Rot. Bonds

About 3-tert-butyl-6-methyl-1,4-dihydropyrimidin-2-one

3-tert-butyl-6-methyl-1,4-dihydropyrimidin-2-one (PubChem CID 174182404) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-tert-butyl-6-methyl-1,4-dihydropyrimidin-2-one.

Molecular Properties

Compound Name3-tert-butyl-6-methyl-1,4-dihydropyrimidin-2-one
PubChem CID174182404
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name3-tert-butyl-6-methyl-1,4-dihydropyrimidin-2-one
SMILESCC1=CCN(C(C)(C)C)C(=O)N1
InChIInChI=1S/C9H16N2O/c1-7-5-6-11(8(12)10-7)9(2,3)4/h5H,6H2,1-4H3,(H,10,12)
InChIKeyHEOJAXUXKIQIAI-UHFFFAOYSA-N
XLogP1.71
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-methyl-1,4-dihydropyrimidin-2-one?
The IUPAC name of 3-tert-butyl-6-methyl-1,4-dihydropyrimidin-2-one (CID 174182404) is 3-tert-butyl-6-methyl-1,4-dihydropyrimidin-2-one.
What is the SMILES notation for 3-tert-butyl-6-methyl-1,4-dihydropyrimidin-2-one?
The canonical SMILES for 3-tert-butyl-6-methyl-1,4-dihydropyrimidin-2-one is CC1=CCN(C(C)(C)C)C(=O)N1.
What is the InChIKey of 3-tert-butyl-6-methyl-1,4-dihydropyrimidin-2-one?
The InChIKey is HEOJAXUXKIQIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-7-5-6-11(8(12)10-7)9(2,3)4/h5H,6H2,1-4H3,(H,10,12).
What are the key properties of 3-tert-butyl-6-methyl-1,4-dihydropyrimidin-2-one?
3-tert-butyl-6-methyl-1,4-dihydropyrimidin-2-one has a molecular weight of 168.24 g/mol, XLogP of 1.71, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-methyl-1,4-dihydropyrimidin-2-one is sourced from PubChem (CID 174182404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).